Mrv1902 04091919562D          

 37 40  0  0  1  0            999 V2000
   -4.2483    5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    5.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    5.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    3.3305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    3.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    4.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5949    3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  3  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  5  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 22 13  2  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  2  0  0  0  0
 30 21  2  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02391

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CCN1C(NCCCC(O)C(O)=O)=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N7O5/c1-4-5-13-31-20-21(29-24(31)26-12-8-11-18(33)23(35)36)30(3)25(37)32(22(20)34)14-19-27-15(2)16-9-6-7-10-17(16)28-19/h6-7,9-10,18,33H,8,11-14H2,1-3H3,(H,26,29)(H,35,36)

> <INCHI_KEY>
XGEHVXIVPMHZNE-UHFFFAOYSA-N

> <FORMULA>
C25H27N7O5

> <MOLECULAR_WEIGHT>
505.535

> <EXACT_MASS>
505.207366997

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.06267295149926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]amino}-2-hydroxypentanoic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.8571088153618933

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.281843894549043

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2971014368799167

> <JCHEM_PKA_STRONGEST_BASIC>
1.9267898829873327

> <JCHEM_POLAR_SURFACE_AREA>
153.78

> <JCHEM_REFRACTIVITY>
135.66880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R)-1-[7-(4-hydroxybut-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02391

> <NAME>
Linagliptin M506(1)

> <UNII>
3K1ZY7PE1W

$$$$